1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]urea

C23H23ClF2N6O3 — CID 137362616

IUPAC1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]urea
SMILESCN1CCN(C(=O)C2(NC(=O)Nc3cc(F)c(Oc4ccnc5[nH]cc(Cl)c45)c(F)c3)CC2)CC1
InChIInChI=1S/C23H23ClF2N6O3/c1-31-6-8-32(9-7-31)21(33)23(3-4-23)30-22(34)29-13-10-15(25)19(16(26)11-13)35-17-2-5-27-20-18(17)14(24)12-28-20/h2,5,10-12H,3-4,6-9H2,1H3,(H,27,28)(H2,29,30,34)
InChIKeyBVBRBYBOOQYUJP-UHFFFAOYSA-N
MW504.93 g/mol
LogP3.71
Rot. Bonds5

About 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]urea

1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]urea (PubChem CID 137362616) has the molecular formula C23H23ClF2N6O3 and a molecular weight of 504.93 g/mol. Its IUPAC name is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]urea.

Molecular Properties

Compound Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]urea
PubChem CID137362616
Molecular FormulaC23H23ClF2N6O3
Molecular Weight504.93 g/mol
Exact Mass504.15
IUPAC Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]urea
SMILESCN1CCN(C(=O)C2(NC(=O)Nc3cc(F)c(Oc4ccnc5[nH]cc(Cl)c45)c(F)c3)CC2)CC1
InChIInChI=1S/C23H23ClF2N6O3/c1-31-6-8-32(9-7-31)21(33)23(3-4-23)30-22(34)29-13-10-15(25)19(16(26)11-13)35-17-2-5-27-20-18(17)14(24)12-28-20/h2,5,10-12H,3-4,6-9H2,1H3,(H,27,28)(H2,29,30,34)
InChIKeyBVBRBYBOOQYUJP-UHFFFAOYSA-N
XLogP3.71
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.93
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]urea?
The IUPAC name of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]urea (CID 137362616) is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]urea.
What is the SMILES notation for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]urea?
The canonical SMILES for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]urea is CN1CCN(C(=O)C2(NC(=O)Nc3cc(F)c(Oc4ccnc5[nH]cc(Cl)c45)c(F)c3)CC2)CC1.
What is the InChIKey of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]urea?
The InChIKey is BVBRBYBOOQYUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N6O3/c1-31-6-8-32(9-7-31)21(33)23(3-4-23)30-22(34)29-13-10-15(25)19(16(26)11-13)35-17-2-5-27-20-18(17)14(24)12-28-20/h2,5,10-12H,3-4,6-9H2,1H3,(H,27,28)(H2,29,30,34).
What are the key properties of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]urea?
1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]urea has a molecular weight of 504.93 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]urea is sourced from PubChem (CID 137362616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).